2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid

C15H21NO4 — CID 66168135

IUPAC2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid
SMILESCc1c(C)c(C)c(C(=O)NCC(O)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21NO4/c1-7-8(2)10(4)13(11(5)9(7)3)14(18)16-6-12(17)15(19)20/h12,17H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyAPHBHZORPPYOIL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.40
Rot. Bonds4

About 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid

2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid (PubChem CID 66168135) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid
PubChem CID66168135
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid
SMILESCc1c(C)c(C)c(C(=O)NCC(O)C(=O)O)c(C)c1C
InChIInChI=1S/C15H21NO4/c1-7-8(2)10(4)13(11(5)9(7)3)14(18)16-6-12(17)15(19)20/h12,17H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyAPHBHZORPPYOIL-UHFFFAOYSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 90395234
(2S)-3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833856
2-acetyl-3,4,5,6-tetramethyl-N-(2-methylpropyl)benzamide
CID 22946327
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812
(2S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833607
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107702673
(2S)-3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107835738
(2S)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833340
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid (CID 66168135) is 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid is Cc1c(C)c(C)c(C(=O)NCC(O)C(=O)O)c(C)c1C.
What is the InChIKey of 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid?
The InChIKey is APHBHZORPPYOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-7-8(2)10(4)13(11(5)9(7)3)14(18)16-6-12(17)15(19)20/h12,17H,6H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid?
2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 66168135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).